octyl 2,4-dihydroxy-6-methylbenzoate

C16H24O4 — CID 177440161

IUPACoctyl 2,4-dihydroxy-6-methylbenzoate
SMILESCCCCCCCCOC(=O)c1c(C)cc(O)cc1O
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-20-16(19)15-12(2)10-13(17)11-14(15)18/h10-11,17-18H,3-9H2,1-2H3
InChIKeyKXHXQKSNIQAWRK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.92
Rot. Bonds8

About octyl 2,4-dihydroxy-6-methylbenzoate

octyl 2,4-dihydroxy-6-methylbenzoate (PubChem CID 177440161) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is octyl 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Nameoctyl 2,4-dihydroxy-6-methylbenzoate
PubChem CID177440161
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameoctyl 2,4-dihydroxy-6-methylbenzoate
SMILESCCCCCCCCOC(=O)c1c(C)cc(O)cc1O
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-20-16(19)15-12(2)10-13(17)11-14(15)18/h10-11,17-18H,3-9H2,1-2H3
InChIKeyKXHXQKSNIQAWRK-UHFFFAOYSA-N
XLogP3.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate
CID 171777033
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
CID 102443372
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795

Frequently Asked Questions

What is the IUPAC name of octyl 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of octyl 2,4-dihydroxy-6-methylbenzoate (CID 177440161) is octyl 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for octyl 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for octyl 2,4-dihydroxy-6-methylbenzoate is CCCCCCCCOC(=O)c1c(C)cc(O)cc1O.
What is the InChIKey of octyl 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is KXHXQKSNIQAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-20-16(19)15-12(2)10-13(17)11-14(15)18/h10-11,17-18H,3-9H2,1-2H3.
What are the key properties of octyl 2,4-dihydroxy-6-methylbenzoate?
octyl 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 280.36 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 177440161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).